(3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid

C15H24N2O5 — CID 59415525

IUPAC(3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C15H24N2O5/c1-15(2,3)22-14(21)16-10-6-4-5-9-7-8-11(13(19)20)17(9)12(10)18/h9-11H,4-8H2,1-3H3,(H,16,21)(H,19,20)/t9?,10-,11-/m0/s1
InChIKeyROYZRWLZZJYXPQ-DVRYWGNFSA-N
MW312.37 g/mol
LogP1.51
Rot. Bonds2

About (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid

(3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (PubChem CID 59415525) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
PubChem CID59415525
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name(3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C15H24N2O5/c1-15(2,3)22-14(21)16-10-6-4-5-9-7-8-11(13(19)20)17(9)12(10)18/h9-11H,4-8H2,1-3H3,(H,16,21)(H,19,20)/t9?,10-,11-/m0/s1
InChIKeyROYZRWLZZJYXPQ-DVRYWGNFSA-N
XLogP1.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The IUPAC name of (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (CID 59415525) is (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The canonical SMILES for (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCC2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The InChIKey is ROYZRWLZZJYXPQ-DVRYWGNFSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-15(2,3)22-14(21)16-10-6-4-5-9-7-8-11(13(19)20)17(9)12(10)18/h9-11H,4-8H2,1-3H3,(H,16,21)(H,19,20)/t9?,10-,11-/m0/s1.
What are the key properties of (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
(3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is sourced from PubChem (CID 59415525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).